Crystal structure and magnetic properties of "α"-Fe16N2" containing residual α-Fe prepared by low-temperature ammonia nitridation

被引：42

作者：

Yamashita, S. ^{[1
]}

Masubuchi, Y. ^{[1
]}

Nakazawa, Y. ^{[2
]}

Okayama, T. ^{[2
]}

Tsuchiya, M. ^{[2
]}

Kikkawa, S. ^{[1
]}

机构：

[1] Hokkaido Univ, Fac Engn, Kita Ku, Sapporo, Hokkaido 0608628, Japan

[2] Honda Res & Dev Co Ltd, Automobile R&D Ctr, Haga, Tochigi 3213393, Japan

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2012年 / 194卷

关键词：

Crystal structure; Magnetic property; Fe16N2; Nitride; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BULK ALPHA-FE16N2; IRON NITRIDES; BASIS-SET; FE16N2; MOMENT; MARTENSITE; FILMS;

D O I：

10.1016/j.jssc.2012.07.025

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Slight enhancement of saturation magnetization to 219 A m(2) kg(-1) was observed from 199 A m(2) kg(-1) for the original alpha-Fe on the intermediate nitrided mixture of "alpha ''-Fe16N2" with residual alpha-Fe among the low temperature ammonia nitridation products under 5 T magnetic field at room temperature. The value changed not linearly against the yield as had been expected. Crystal structure refinement indicated that the phase similar to alpha ''-Fe16N2 had deviations on its lattice constants and positional parameters, compared to previously reported values for alpha ''-Fe16N2. Spin-polarized total energy calculations were performed using the projector-augmented wave method as implemented in the Vienna ab-initio simulation package (VASP) to calculate magnetic moment on the refined crystal structure of the intermediate "alpha ''-Fe16N2". The calculations supported the observed magnetization enhancement in the intermediate nitridation product. (C) 2012 Elsevier Inc. All rights reserved.

引用

页码：76 / 79

页数：4

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